2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-prop-2-enylacetamide

C17H28N6O3S — CID 45243002

IUPAC2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-prop-2-enylacetamide
SMILESC=CCN(C(=O)Cn1nnnc1CN1CCCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H28N6O3S/c1-2-8-22(15-7-11-27(25,26)14-15)17(24)13-23-16(18-19-20-23)12-21-9-5-3-4-6-10-21/h2,15H,1,3-14H2
InChIKeySAEGBQQWTURYNT-UHFFFAOYSA-N
MW396.52 g/mol
LogP0.25
Rot. Bonds7

About 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-prop-2-enylacetamide

2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-prop-2-enylacetamide (PubChem CID 45243002) has the molecular formula C17H28N6O3S and a molecular weight of 396.52 g/mol. Its IUPAC name is 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-prop-2-enylacetamide
PubChem CID45243002
Molecular FormulaC17H28N6O3S
Molecular Weight396.52 g/mol
Exact Mass396.19
IUPAC Name2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-prop-2-enylacetamide
SMILESC=CCN(C(=O)Cn1nnnc1CN1CCCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H28N6O3S/c1-2-8-22(15-7-11-27(25,26)14-15)17(24)13-23-16(18-19-20-23)12-21-9-5-3-4-6-10-21/h2,15H,1,3-14H2
InChIKeySAEGBQQWTURYNT-UHFFFAOYSA-N
XLogP0.25
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-allyl-N-(1,1-dioxidotetrahydro-3-thienyl)-2-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}acetamide
CID 45247401

Frequently Asked Questions

What is the IUPAC name of 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-prop-2-enylacetamide?
The IUPAC name of 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-prop-2-enylacetamide (CID 45243002) is 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-prop-2-enylacetamide?
The canonical SMILES for 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-prop-2-enylacetamide is C=CCN(C(=O)Cn1nnnc1CN1CCCCCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-prop-2-enylacetamide?
The InChIKey is SAEGBQQWTURYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O3S/c1-2-8-22(15-7-11-27(25,26)14-15)17(24)13-23-16(18-19-20-23)12-21-9-5-3-4-6-10-21/h2,15H,1,3-14H2.
What are the key properties of 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-prop-2-enylacetamide?
2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-prop-2-enylacetamide has a molecular weight of 396.52 g/mol, XLogP of 0.25, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-N-(1,1-dioxothiolan-3-yl)-N-prop-2-enylacetamide is sourced from PubChem (CID 45243002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).